propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate

C23H33FN5O8P — CID 130426058

About propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 130426058) has the molecular formula C23H33FN5O8P and a molecular weight of 557.52 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 130426058
• Molecular Formula: C23H33FN5O8P
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@@H](C)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@](N)(CF)C1O
• InChI: InChI=1S/C23H33FN5O8P/c1-13(2)34-20(31)14(3)28-38(33,37-16-8-6-5-7-9-16)36-15(4)18-19(30)23(26,12-24)21(35-18)29-11-10-17(25)27-22(29)32/h5-11,13-15,18-19,21,30H,12,26H2,1-4H3,(H,28,33)(H2,25,27,32)/t14-,15-,18+,19?,21+,23+,38-/m0/s1
• InChIKey: UXOAXZXSYVTFMG-NETZHVTOSA-N
• XLogP: 1.27
• TPSA: 190.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate (CID 130426058) is propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@@H](C)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@](N)(CF)C1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UXOAXZXSYVTFMG-NETZHVTOSA-N. The full InChI is InChI=1S/C23H33FN5O8P/c1-13(2)34-20(31)14(3)28-38(33,37-16-8-6-5-7-9-16)36-15(4)18-19(30)23(26,12-24)21(35-18)29-11-10-17(25)27-22(29)32/h5-11,13-15,18-19,21,30H,12,26H2,1-4H3,(H,28,33)(H2,25,27,32)/t14-,15-,18+,19?,21+,23+,38-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 557.52 g/mol, XLogP of 1.27, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130426058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).